REMARK Name = BDB025995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.014 -1.032 -0.299 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -3.278 0.178 -0.219 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.884 0.160 -0.086 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -1.180 -1.054 -0.036 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -1.922 -2.241 -0.110 0.00 0.00 +0.133 A ATOM 6 F LIG 1 -1.311 -3.435 -0.029 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -3.311 -2.237 -0.241 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -8.237 -2.592 -2.387 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -7.606 -1.766 -1.261 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -8.117 -2.241 0.053 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -9.417 -1.639 0.361 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -7.157 -2.016 1.166 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -6.515 -3.360 1.533 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -6.091 -0.910 0.934 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -5.422 -0.969 -0.389 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -6.060 -1.850 -1.384 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 0.293 -1.053 0.117 0.00 0.00 -0.038 C ATOM 18 C LIG 1 0.913 -0.065 1.075 0.00 0.00 +0.054 C ATOM 19 C LIG 1 2.336 -0.465 1.487 0.00 0.00 +0.113 C ATOM 20 N LIG 1 3.111 -0.838 0.306 0.00 0.00 -0.296 N ATOM 21 C LIG 1 2.586 -1.932 -0.505 0.00 0.00 +0.135 C ATOM 22 C LIG 1 1.082 -1.885 -0.589 0.00 0.00 -0.004 C BRANCH 20 23 ATOM 23 C LIG 1 4.491 -0.916 0.502 0.00 0.00 +0.218 A ATOM 24 N LIG 1 5.041 -0.279 1.551 0.00 0.00 -0.222 NA ATOM 25 C LIG 1 6.380 -0.338 1.698 0.00 0.00 +0.120 A ATOM 26 C LIG 1 7.218 -1.006 0.839 0.00 0.00 +0.003 A ATOM 27 C LIG 1 6.571 -1.637 -0.197 0.00 0.00 +0.120 A ATOM 28 N LIG 1 5.235 -1.605 -0.381 0.00 0.00 -0.222 NA BRANCH 26 29 ATOM 29 C LIG 1 8.701 -1.074 1.039 0.00 0.00 +0.122 C BRANCH 29 30 ATOM 30 N LIG 1 9.475 -0.683 -0.148 0.00 0.00 -0.296 NA ATOM 31 C LIG 1 10.916 -0.977 0.017 0.00 0.00 +0.100 C ATOM 32 C LIG 1 11.771 0.249 0.407 0.00 0.00 +0.099 C ATOM 33 N LIG 1 11.726 1.323 -0.604 0.00 0.00 -0.303 NA ATOM 34 C LIG 1 12.060 2.612 -0.007 0.00 0.00 +0.105 C ATOM 35 C LIG 1 10.428 1.355 -1.306 0.00 0.00 +0.099 C ATOM 36 C LIG 1 9.261 0.742 -0.499 0.00 0.00 +0.100 C ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 37 ATOM 37 N LIG 1 -4.039 1.362 -0.313 0.00 0.00 -0.280 N ATOM 38 H LIG 1 -5.026 1.169 -0.468 0.00 0.00 +0.155 HD ATOM 39 C LIG 1 -3.607 2.662 -0.235 0.00 0.00 +0.250 C ATOM 40 O LIG 1 -2.470 3.074 -0.056 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -4.723 3.630 -0.413 0.00 0.00 +0.065 A ATOM 42 C LIG 1 -5.612 4.029 0.671 0.00 0.00 +0.073 A ATOM 43 C LIG 1 -6.598 4.912 0.418 0.00 0.00 +0.083 A ATOM 44 C LIG 1 -6.781 5.473 -0.945 0.00 0.00 +0.249 A ATOM 45 O LIG 1 -7.682 6.264 -1.187 0.00 0.00 -0.268 OA ATOM 46 N LIG 1 -5.885 5.043 -1.892 0.00 0.00 -0.328 N ATOM 47 H LIG 1 -5.998 5.440 -2.819 0.00 0.00 +0.168 HD ATOM 48 C LIG 1 -4.875 4.148 -1.641 0.00 0.00 +0.099 A BRANCH 42 49 ATOM 49 C LIG 1 -5.385 3.451 2.033 0.00 0.00 +0.418 C ATOM 50 F LIG 1 -4.137 3.685 2.501 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -6.245 3.961 2.955 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -5.579 2.107 2.043 0.00 0.00 -0.166 F ENDBRANCH 42 49 ENDBRANCH 39 41 ENDBRANCH 2 37 TORSDOF 8